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Methyl 3-fluoro-5-hydroxybenzoate - 98%, high purity , CAS No.1072004-32-0
Basic Description
Synonyms
METHYL 3-FLUORO-5-HYDROXYBENZOATE | 1072004-32-0 | MFCD14698043 | Methyl3-Fluoro-5-hydroxybenzoate | SCHEMBL851412 | DTXSID20673215 | DIIVOKPOASIMNV-UHFFFAOYSA-N | AC2842 | AKOS006333272 | AS-61275 | SY026558 | 3-fluoro-5-hydroxybenzoic acid methyl ester | CS-0150829 | EN300-73704
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Benzoic acid esters
Direct Parent
m-Hydroxybenzoic acid esters
Alternative Parents
3-halobenzoic acids and derivatives M-fluorophenols Benzoyl derivatives Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Methyl esters Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
M-hydroxybenzoic acid ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - 3-halophenol - 3-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
methyl 3-fluoro-5-hydroxybenzoate
INCHI
InChI=1S/C8H7FO3/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,10H,1H3
InChIKey
DIIVOKPOASIMNV-UHFFFAOYSA-N
Smiles
COC(=O)C1=CC(=CC(=C1)F)O
Isomeric SMILES
COC(=O)C1=CC(=CC(=C1)F)O
Molecular Weight
170.1
Reaxy-Rn
19772455
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19772455&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
170.140 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
170.038 Da
Monoisotopic Mass
170.038 Da
Topological Polar Surface Area
46.500 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
172.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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